(E)-3-bromo-2-methylprop-2-enal

C4H5BrO — CID 11008075

IUPAC(E)-3-bromo-2-methylprop-2-enal
SMILESC/C(C=O)=C\Br
InChIInChI=1S/C4H5BrO/c1-4(2-5)3-6/h2-3H,1H3/b4-2+
InChIKeyIVWXXBRAUIROFD-DUXPYHPUSA-N
MW148.99 g/mol
LogP1.48
Rot. Bonds1

About (E)-3-bromo-2-methylprop-2-enal

(E)-3-bromo-2-methylprop-2-enal (PubChem CID 11008075) has the molecular formula C4H5BrO and a molecular weight of 148.99 g/mol. Its IUPAC name is (E)-3-bromo-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-bromo-2-methylprop-2-enal
PubChem CID11008075
Molecular FormulaC4H5BrO
Molecular Weight148.99 g/mol
Exact Mass147.95
IUPAC Name(E)-3-bromo-2-methylprop-2-enal
SMILESC/C(C=O)=C\Br
InChIInChI=1S/C4H5BrO/c1-4(2-5)3-6/h2-3H,1H3/b4-2+
InChIKeyIVWXXBRAUIROFD-DUXPYHPUSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.99
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-2-methylprop-2-enal?
The IUPAC name of (E)-3-bromo-2-methylprop-2-enal (CID 11008075) is (E)-3-bromo-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-bromo-2-methylprop-2-enal?
The canonical SMILES for (E)-3-bromo-2-methylprop-2-enal is C/C(C=O)=C\Br.
What is the InChIKey of (E)-3-bromo-2-methylprop-2-enal?
The InChIKey is IVWXXBRAUIROFD-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H5BrO/c1-4(2-5)3-6/h2-3H,1H3/b4-2+.
What are the key properties of (E)-3-bromo-2-methylprop-2-enal?
(E)-3-bromo-2-methylprop-2-enal has a molecular weight of 148.99 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-2-methylprop-2-enal is sourced from PubChem (CID 11008075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).